N-hydroxy-2-[N-(2-hydroxyethyl)4-phenylbenzenesulfonamido]acetamide

• ChemBase ID: 5657
• Molecular Formular: C16H18N2O5S
• Molecular Mass: 350.38952
• Monoisotopic Mass: 350.09364269
• SMILES: C(=O)(CN(CCO)S(=O)(=O)c1ccc(cc1)c1ccccc1)NO
• Canonical SMILES: OCCN(S(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)NO
• InChI: InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)
• InChIKey: QQDWEVONJRXVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-2-[N-(2-hydroxyethyl)4-phenylbenzenesulfonamido]acetamide
• IUPAC Traditional name: N-hydroxy-2-[N-(2-hydroxyethyl)4-phenylbenzenesulfonamido]acetamide
• Synonyms: N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide

Database IDs

• PubChem SID: 160969084; 99444500
• PubChem CID: 24178109

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.742817
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.65136397
• LogD (pH = 7.4): 0.6324164
• Log P: 0.65161103
• Molar Refractivity: 89.1092 cm^3
• Polarizability: 36.372757 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.84
• LOG S: -3.68
• Solubility (Water): 7.27e-02 g/l

DETAILS

DrugBank - DB08029

Drug information: experimental